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Summary Geometry Related PDB entries

XMQ

Summary

Name:	2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
Formula:	C20 H29 Cl2 N5 O2 S
Formal charge:	0
Formula weight:	474.448 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits	1.7.6	2,6-bis(chloranyl)-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)CCCN3CCN(C)CC3
InChI	InChI	1.03	InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)26(4)23-14)24-30(28,29)20-17(21)12-16(13-18(20)22)6-5-7-27-10-8-25(3)9-11-27/h12-13,24H,5-11H2,1-4H3
InChIKey	InChI	1.03	REQUPDWBGITKAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
SMILES	CACTVS	3.385	CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl

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건을2024-07-10부터공개중

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